2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl methanesulfonate

• ChemBase ID: 289900
• Molecular Formular: C11H13F3O5S
• Molecular Mass: 314.2781296
• Monoisotopic Mass: 314.04357918
• SMILES: CS(=O)(=O)OCCOc1ccccc1OCC(F)(F)F
• Canonical SMILES: FC(COc1ccccc1OCCOS(=O)(=O)C)(F)F
• InChI: InChI=1S/C11H13F3O5S/c1-20(15,16)19-7-6-17-9-4-2-3-5-10(9)18-8-11(12,13)14/h2-5H,6-8H2,1H3
• InChIKey: HOJMCBMXHWZNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl methanesulfonate
• IUPAC Traditional name: 2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl methanesulfonate
• Synonyms: 2-(2-(2,2,2-Trifluoroethoxy)phenoxy)ethyl methanesulfonate

Database IDs

• CAS Number: 160969-03-9
• PubChem SID: 180675431
• PubChem CID: 10519307

CALCULATED PROPERTIES

• Acid pKa: 19.856316
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8590617
• LogD (pH = 7.4): 1.8590617
• Log P: 1.8590617
• Molar Refractivity: 63.4793 cm^3
• Polarizability: 25.371502 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%